3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide

C28H25F3N8O3 — CID 126622419

IUPAC3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide
SMILESCOCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1
InChIInChI=1S/C28H25F3N8O3/c1-41-13-11-23(40)36-22-14-18(10-12-32-22)34-26-24-27(39(16-33-24)15-17-6-8-19(42-2)9-7-17)38-25(37-26)20-4-3-5-21(35-20)28(29,30)31/h3-10,12,14,16H,11,13,15H2,1-2H3,(H2,32,34,36,37,38,40)
InChIKeyNFDLUERINHUBHO-UHFFFAOYSA-N
MW578.56 g/mol
LogP5.08
Rot. Bonds10

About 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide

3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide (PubChem CID 126622419) has the molecular formula C28H25F3N8O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide
PubChem CID126622419
Molecular FormulaC28H25F3N8O3
Molecular Weight578.56 g/mol
Exact Mass578.20
IUPAC Name3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide
SMILESCOCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1
InChIInChI=1S/C28H25F3N8O3/c1-41-13-11-23(40)36-22-14-18(10-12-32-22)34-26-24-27(39(16-33-24)15-17-6-8-19(42-2)9-7-17)38-25(37-26)20-4-3-5-21(35-20)28(29,30)31/h3-10,12,14,16H,11,13,15H2,1-2H3,(H2,32,34,36,37,38,40)
InChIKeyNFDLUERINHUBHO-UHFFFAOYSA-N
XLogP5.08
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide (CID 126622419) is 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide is COCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.
What is the InChIKey of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is NFDLUERINHUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O3/c1-41-13-11-23(40)36-22-14-18(10-12-32-22)34-26-24-27(39(16-33-24)15-17-6-8-19(42-2)9-7-17)38-25(37-26)20-4-3-5-21(35-20)28(29,30)31/h3-10,12,14,16H,11,13,15H2,1-2H3,(H2,32,34,36,37,38,40).
What are the key properties of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide?
3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 578.56 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 126622419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).